Molecule

ID:79601

General Information
Structure
Molecular Formula
C₆H₈IN₃O₂
Molecular Mass
281.05109
Exact Mass
280.96612451
Charge
0
InChI
InChI=1S/C6H8IN3O2/c1-3-9-4(2)8-6(5(9)7)10(11)12/h3H2,1-2H3
InChIKey
FWPDXKAPOBVGQT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(C)nc(c1I)[N+](=O)[O-]
Isomeric Smiles
n1c(C)n(c(c1[N+](=O)[O-])I)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1936922
LogD (pH = 7.4)
2.1936924
Log P
2.1936924
Molar Refractivity
52.3984
Polarizability
19.989904
Polar Surface Area
63.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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